HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 9.208 | 10.565 | 14.377 | 80.48 | 74.41 | 89.99 | - | - | Download CIF |
| MACE | P-1 (2) | 9.312 | 10.443 | 14.343 | 78.39 | 73.66 | 86.27 | -915.078 eV | 1.03% | Download CIF |
| MACE-OFF | P-1 (2) | 9.100 | 10.431 | 14.159 | 98.55 | 104.78 | 90.92 | -93690.186 kJ/mol | 5.23% | Download CIF |
| UMA Best | P-1 (2) | 9.269 | 10.588 | 14.434 | 80.41 | 74.27 | 89.87 | -910.339 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.246 | 10.453 | 14.607 | 76.96 | 73.23 | 86.15 | -915.083 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.852 | 10.600 | 14.575 | 100.87 | 105.88 | 91.11 | -93690.118 kJ/mol | 5.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.000 | 10.763 | 14.846 | 101.80 | 106.51 | 90.18 | -910.253 eV | 6.20% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.